9K0
Summary
| Name: | (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-[(3R,5R)-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hept-1-en-3-one |
| Formula: | C26 H38 O3 |
| Formal charge: | 0 |
| Formula weight: | 398.578 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (6R)-6-[(1R,3R,7E,17beta)-1,3-dihydroxy-2-methylidene-9,10-secoestra-5,7-dien-17-yl]hept-1-en-3-one |
| OpenEye OEToolkits | 2.0.6 | (6~{R})-6-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-7~{a}-methyl-4-[2-[(3~{R},5~{R})-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]hept-1-en-3-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(\C=C)CCC(C)C1CCC2C1(CCCC2=[C@H][C@H]=C3CC(C(\C(C3)O)=C)O)C |
| InChI | InChI | 1.03 | InChI=1S/C26H38O3/c1-5-21(27)11-8-17(2)22-12-13-23-20(7-6-14-26(22,23)4)10-9-19-15-24(28)18(3)25(29)16-19/h5,9-10,17,22-25,28-29H,1,3,6-8,11-16H2,2,4H3/b20-10+/t17-,22-,23+,24-,25-,26-/m1/s1 |
| InChIKey | InChI | 1.03 | XVGVVMUDYCUDFM-VMKNJNNYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](CCC(=O)C=C)[C@H]1CC[C@H]2/C(CCC[C@]12C)=C/C=C/3C[C@@H](O)C(=C)[C@H](O)C/3 |
| SMILES | CACTVS | 3.385 | C[CH](CCC(=O)C=C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(=C)[CH](O)C3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@H](CCC(=O)C=C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C(=C)[C@@H](C3)O)O)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(CCC(=O)C=C)C1CCC2C1(CCCC2=CC=C3CC(C(=C)C(C3)O)O)C |
